USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 THR OG1 : rot -122:sc= 0.637 USER MOD Set 1.2: A 20 THR OG1 : rot 0:sc= 0.213 USER MOD Set 2.1: A 13 CYS SG : rot 150:sc= -3.85! USER MOD Set 2.2: A 16 CYS SG : rot -120:sc= -8.08! USER MOD Set 2.3: A 34 CYS SG : rot -138:sc= -2.8! USER MOD Set 2.4: A 37 CYS SG : rot 165:sc= -4.8! USER MOD Single : A 12 SER OG : rot 180:sc= -0.197 USER MOD Single : A 15 ASN : amide:sc= -1.38 K(o=-1.4,f=-5.7!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000337 USER MOD Single : A 21 THR OG1 : rot -121:sc= 0.334 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.18! C(o=-2.2!,f=-9.8!) USER MOD Single : A 35 ASN : amide:sc= -1 K(o=-1,f=-2.2) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -157:sc= -0.412 (180deg=-1.89) USER MOD Single : A 42 LYS NZ :NH3+ 172:sc=-0.00432 (180deg=-0.0959) USER MOD Single : A 44 HIS : no HD1:sc= -0.0939 X(o=-0.094,f=0.0037) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.219 2.341 1.674 1.00 25.22 N ATOM 152 CA LEU A 11 -13.244 1.589 2.498 1.00 11.12 C ATOM 153 C LEU A 11 -12.333 2.572 3.260 1.00 72.24 C ATOM 154 O LEU A 11 -12.538 3.795 3.204 1.00 15.22 O ATOM 155 CB LEU A 11 -12.419 0.640 1.573 1.00 43.33 C ATOM 156 CG LEU A 11 -13.260 -0.436 0.802 1.00 2.31 C ATOM 157 CD1 LEU A 11 -12.410 -1.190 -0.239 1.00 73.15 C ATOM 158 CD2 LEU A 11 -13.945 -1.418 1.781 1.00 53.25 C ATOM 0 HA LEU A 11 -13.765 0.982 3.238 1.00 11.12 H new ATOM 0 HB2 LEU A 11 -11.880 1.246 0.845 1.00 43.33 H new ATOM 0 HB3 LEU A 11 -11.671 0.128 2.179 1.00 43.33 H new ATOM 0 HG LEU A 11 -14.041 0.095 0.258 1.00 2.31 H new ATOM 0 HD11 LEU A 11 -13.030 -1.926 -0.751 1.00 73.15 H new ATOM 0 HD12 LEU A 11 -12.013 -0.482 -0.966 1.00 73.15 H new ATOM 0 HD13 LEU A 11 -11.585 -1.696 0.263 1.00 73.15 H new ATOM 0 HD21 LEU A 11 -14.521 -2.152 1.217 1.00 53.25 H new ATOM 0 HD22 LEU A 11 -13.186 -1.929 2.374 1.00 53.25 H new ATOM 0 HD23 LEU A 11 -14.611 -0.866 2.443 1.00 53.25 H new ATOM 170 N SER A 12 -11.342 2.047 3.996 1.00 53.41 N ATOM 171 CA SER A 12 -10.327 2.876 4.674 1.00 22.23 C ATOM 172 C SER A 12 -8.934 2.294 4.402 1.00 25.51 C ATOM 173 O SER A 12 -8.782 1.074 4.403 1.00 43.35 O ATOM 174 CB SER A 12 -10.588 2.931 6.194 1.00 13.31 C ATOM 175 OG SER A 12 -11.868 3.470 6.478 1.00 23.44 O ATOM 0 H SER A 12 -11.219 1.045 4.139 1.00 53.41 H new ATOM 0 HA SER A 12 -10.384 3.892 4.283 1.00 22.23 H new ATOM 0 HB2 SER A 12 -10.512 1.928 6.615 1.00 13.31 H new ATOM 0 HB3 SER A 12 -9.821 3.538 6.675 1.00 13.31 H new ATOM 0 HG SER A 12 -12.006 3.491 7.448 1.00 23.44 H new ATOM 181 N CYS A 13 -7.939 3.181 4.157 1.00 64.54 N ATOM 182 CA CYS A 13 -6.529 2.810 3.929 1.00 75.04 C ATOM 183 C CYS A 13 -5.970 2.046 5.137 1.00 61.30 C ATOM 184 O CYS A 13 -5.920 2.582 6.237 1.00 4.40 O ATOM 185 CB CYS A 13 -5.707 4.092 3.652 1.00 22.52 C ATOM 186 SG CYS A 13 -3.948 3.813 3.264 1.00 3.14 S ATOM 0 H CYS A 13 -8.100 4.187 4.112 1.00 64.54 H new ATOM 0 HA CYS A 13 -6.461 2.150 3.064 1.00 75.04 H new ATOM 0 HB2 CYS A 13 -6.166 4.627 2.821 1.00 22.52 H new ATOM 0 HB3 CYS A 13 -5.772 4.742 4.524 1.00 22.52 H new ATOM 0 HG CYS A 13 -3.525 4.751 2.470 1.00 3.14 H new ATOM 191 N ALA A 14 -5.595 0.786 4.939 1.00 70.50 N ATOM 192 CA ALA A 14 -4.967 -0.027 5.993 1.00 4.51 C ATOM 193 C ALA A 14 -3.465 0.293 6.076 1.00 32.11 C ATOM 194 O ALA A 14 -2.609 -0.585 5.926 1.00 51.32 O ATOM 195 CB ALA A 14 -5.226 -1.513 5.724 1.00 41.22 C ATOM 0 H ALA A 14 -5.714 0.296 4.052 1.00 70.50 H new ATOM 0 HA ALA A 14 -5.407 0.215 6.961 1.00 4.51 H new ATOM 0 HB1 ALA A 14 -4.759 -2.111 6.507 1.00 41.22 H new ATOM 0 HB2 ALA A 14 -6.300 -1.700 5.716 1.00 41.22 H new ATOM 0 HB3 ALA A 14 -4.803 -1.787 4.757 1.00 41.22 H new ATOM 201 N ASN A 15 -3.172 1.581 6.329 1.00 52.20 N ATOM 202 CA ASN A 15 -1.812 2.135 6.285 1.00 34.30 C ATOM 203 C ASN A 15 -1.844 3.583 6.815 1.00 62.13 C ATOM 204 O ASN A 15 -1.047 3.950 7.685 1.00 10.14 O ATOM 205 CB ASN A 15 -1.241 2.091 4.828 1.00 73.31 C ATOM 206 CG ASN A 15 0.289 2.156 4.718 1.00 61.30 C ATOM 207 OD1 ASN A 15 0.867 1.583 3.796 1.00 20.21 O ATOM 208 ND2 ASN A 15 0.963 2.861 5.613 1.00 3.33 N ATOM 0 H ASN A 15 -3.882 2.272 6.572 1.00 52.20 H new ATOM 0 HA ASN A 15 -1.156 1.533 6.913 1.00 34.30 H new ATOM 0 HB2 ASN A 15 -1.584 1.174 4.349 1.00 73.31 H new ATOM 0 HB3 ASN A 15 -1.664 2.923 4.265 1.00 73.31 H new ATOM 0 HD21 ASN A 15 1.978 2.935 5.544 1.00 3.33 H new ATOM 0 HD22 ASN A 15 0.467 3.330 6.371 1.00 3.33 H new ATOM 215 N CYS A 16 -2.766 4.410 6.262 1.00 50.43 N ATOM 216 CA CYS A 16 -2.896 5.833 6.645 1.00 65.34 C ATOM 217 C CYS A 16 -4.334 6.185 7.088 1.00 14.44 C ATOM 218 O CYS A 16 -4.582 7.307 7.532 1.00 71.02 O ATOM 219 CB CYS A 16 -2.428 6.739 5.485 1.00 72.35 C ATOM 220 SG CYS A 16 -3.351 6.536 3.938 1.00 71.11 S ATOM 0 H CYS A 16 -3.431 4.112 5.548 1.00 50.43 H new ATOM 0 HA CYS A 16 -2.253 6.009 7.507 1.00 65.34 H new ATOM 0 HB2 CYS A 16 -2.504 7.779 5.802 1.00 72.35 H new ATOM 0 HB3 CYS A 16 -1.374 6.541 5.291 1.00 72.35 H new ATOM 0 HG CYS A 16 -2.540 6.157 2.995 1.00 71.11 H new ATOM 225 N GLN A 17 -5.263 5.222 6.916 1.00 32.12 N ATOM 226 CA GLN A 17 -6.668 5.295 7.402 1.00 44.12 C ATOM 227 C GLN A 17 -7.499 6.406 6.732 1.00 41.34 C ATOM 228 O GLN A 17 -8.572 6.764 7.240 1.00 25.44 O ATOM 229 CB GLN A 17 -6.708 5.368 8.959 1.00 45.35 C ATOM 230 CG GLN A 17 -6.112 4.119 9.653 1.00 14.43 C ATOM 231 CD GLN A 17 -6.161 4.184 11.179 1.00 50.13 C ATOM 232 OE1 GLN A 17 -7.130 3.752 11.803 1.00 62.20 O ATOM 233 NE2 GLN A 17 -5.101 4.696 11.784 1.00 20.00 N ATOM 0 H GLN A 17 -5.059 4.351 6.426 1.00 32.12 H new ATOM 0 HA GLN A 17 -7.156 4.369 7.097 1.00 44.12 H new ATOM 0 HB2 GLN A 17 -6.161 6.252 9.287 1.00 45.35 H new ATOM 0 HB3 GLN A 17 -7.741 5.495 9.282 1.00 45.35 H new ATOM 0 HG2 GLN A 17 -6.654 3.235 9.318 1.00 14.43 H new ATOM 0 HG3 GLN A 17 -5.076 3.997 9.336 1.00 14.43 H new ATOM 0 HE21 GLN A 17 -4.317 5.044 11.232 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -5.068 4.743 12.802 1.00 20.00 H new ATOM 242 N THR A 18 -7.027 6.915 5.576 1.00 72.44 N ATOM 243 CA THR A 18 -7.812 7.862 4.770 1.00 34.53 C ATOM 244 C THR A 18 -8.916 7.103 4.010 1.00 15.01 C ATOM 245 O THR A 18 -8.673 6.042 3.420 1.00 3.22 O ATOM 246 CB THR A 18 -6.935 8.691 3.770 1.00 45.50 C ATOM 247 OG1 THR A 18 -7.761 9.641 3.079 1.00 2.34 O ATOM 248 CG2 THR A 18 -6.194 7.826 2.736 1.00 42.45 C ATOM 0 H THR A 18 -6.113 6.686 5.185 1.00 72.44 H new ATOM 0 HA THR A 18 -8.257 8.580 5.459 1.00 34.53 H new ATOM 0 HB THR A 18 -6.175 9.191 4.370 1.00 45.50 H new ATOM 0 HG1 THR A 18 -7.698 9.488 2.113 1.00 2.34 H new ATOM 0 HG21 THR A 18 -5.608 8.468 2.078 1.00 42.45 H new ATOM 0 HG22 THR A 18 -5.530 7.132 3.251 1.00 42.45 H new ATOM 0 HG23 THR A 18 -6.918 7.265 2.145 1.00 42.45 H new ATOM 256 N THR A 19 -10.135 7.640 4.078 1.00 41.33 N ATOM 257 CA THR A 19 -11.290 7.131 3.331 1.00 13.11 C ATOM 258 C THR A 19 -11.411 7.847 1.964 1.00 45.13 C ATOM 259 O THR A 19 -12.174 7.413 1.095 1.00 50.01 O ATOM 260 CB THR A 19 -12.590 7.330 4.183 1.00 73.41 C ATOM 261 OG1 THR A 19 -12.721 8.713 4.565 1.00 73.42 O ATOM 262 CG2 THR A 19 -12.580 6.464 5.457 1.00 24.04 C ATOM 0 H THR A 19 -10.352 8.450 4.659 1.00 41.33 H new ATOM 0 HA THR A 19 -11.153 6.067 3.138 1.00 13.11 H new ATOM 0 HB THR A 19 -13.433 7.024 3.563 1.00 73.41 H new ATOM 0 HG1 THR A 19 -13.537 8.830 5.096 1.00 73.42 H new ATOM 0 HG21 THR A 19 -13.499 6.632 6.019 1.00 24.04 H new ATOM 0 HG22 THR A 19 -12.511 5.412 5.181 1.00 24.04 H new ATOM 0 HG23 THR A 19 -11.723 6.734 6.074 1.00 24.04 H new ATOM 270 N THR A 20 -10.636 8.935 1.791 1.00 54.00 N ATOM 271 CA THR A 20 -10.649 9.766 0.579 1.00 1.25 C ATOM 272 C THR A 20 -9.429 9.436 -0.315 1.00 63.32 C ATOM 273 O THR A 20 -8.285 9.761 0.039 1.00 63.33 O ATOM 274 CB THR A 20 -10.650 11.290 0.970 1.00 3.21 C ATOM 275 OG1 THR A 20 -9.576 11.568 1.890 1.00 11.40 O ATOM 276 CG2 THR A 20 -11.983 11.718 1.611 1.00 21.35 C ATOM 0 H THR A 20 -9.978 9.262 2.498 1.00 54.00 H new ATOM 0 HA THR A 20 -11.556 9.550 0.014 1.00 1.25 H new ATOM 0 HB THR A 20 -10.513 11.858 0.050 1.00 3.21 H new ATOM 0 HG1 THR A 20 -9.077 10.744 2.069 1.00 11.40 H new ATOM 0 HG21 THR A 20 -11.941 12.777 1.866 1.00 21.35 H new ATOM 0 HG22 THR A 20 -12.797 11.546 0.907 1.00 21.35 H new ATOM 0 HG23 THR A 20 -12.156 11.134 2.515 1.00 21.35 H new ATOM 284 N THR A 21 -9.684 8.771 -1.460 1.00 24.31 N ATOM 285 CA THR A 21 -8.667 8.485 -2.493 1.00 14.24 C ATOM 286 C THR A 21 -9.369 8.057 -3.792 1.00 34.24 C ATOM 287 O THR A 21 -10.426 7.422 -3.751 1.00 44.22 O ATOM 288 CB THR A 21 -7.635 7.378 -2.054 1.00 25.23 C ATOM 289 OG1 THR A 21 -6.669 7.140 -3.102 1.00 20.45 O ATOM 290 CG2 THR A 21 -8.320 6.057 -1.680 1.00 32.01 C ATOM 0 H THR A 21 -10.610 8.414 -1.696 1.00 24.31 H new ATOM 0 HA THR A 21 -8.097 9.401 -2.647 1.00 14.24 H new ATOM 0 HB THR A 21 -7.129 7.756 -1.166 1.00 25.23 H new ATOM 0 HG1 THR A 21 -6.704 6.198 -3.371 1.00 20.45 H new ATOM 0 HG21 THR A 21 -7.566 5.327 -1.385 1.00 32.01 H new ATOM 0 HG22 THR A 21 -9.007 6.225 -0.850 1.00 32.01 H new ATOM 0 HG23 THR A 21 -8.875 5.679 -2.539 1.00 32.01 H new ATOM 298 N THR A 22 -8.770 8.409 -4.939 1.00 23.34 N ATOM 299 CA THR A 22 -9.324 8.110 -6.274 1.00 14.03 C ATOM 300 C THR A 22 -8.927 6.695 -6.767 1.00 61.35 C ATOM 301 O THR A 22 -9.338 6.278 -7.854 1.00 1.01 O ATOM 302 CB THR A 22 -8.858 9.198 -7.295 1.00 71.51 C ATOM 303 OG1 THR A 22 -7.420 9.293 -7.282 1.00 50.34 O ATOM 304 CG2 THR A 22 -9.465 10.584 -6.983 1.00 52.24 C ATOM 0 H THR A 22 -7.883 8.912 -4.970 1.00 23.34 H new ATOM 0 HA THR A 22 -10.411 8.127 -6.196 1.00 14.03 H new ATOM 0 HB THR A 22 -9.208 8.893 -8.281 1.00 71.51 H new ATOM 0 HG1 THR A 22 -7.131 9.975 -7.924 1.00 50.34 H new ATOM 0 HG21 THR A 22 -9.114 11.309 -7.718 1.00 52.24 H new ATOM 0 HG22 THR A 22 -10.552 10.523 -7.025 1.00 52.24 H new ATOM 0 HG23 THR A 22 -9.157 10.900 -5.986 1.00 52.24 H new ATOM 312 N LEU A 23 -8.132 5.967 -5.956 1.00 73.21 N ATOM 313 CA LEU A 23 -7.697 4.594 -6.269 1.00 13.23 C ATOM 314 C LEU A 23 -7.453 3.803 -4.972 1.00 13.23 C ATOM 315 O LEU A 23 -6.687 4.244 -4.096 1.00 13.30 O ATOM 316 CB LEU A 23 -6.407 4.603 -7.136 1.00 42.32 C ATOM 317 CG LEU A 23 -5.788 3.205 -7.484 1.00 65.41 C ATOM 318 CD1 LEU A 23 -6.754 2.333 -8.311 1.00 51.23 C ATOM 319 CD2 LEU A 23 -4.432 3.361 -8.202 1.00 4.31 C ATOM 0 H LEU A 23 -7.775 6.316 -5.067 1.00 73.21 H new ATOM 0 HA LEU A 23 -8.490 4.110 -6.838 1.00 13.23 H new ATOM 0 HB2 LEU A 23 -6.627 5.121 -8.070 1.00 42.32 H new ATOM 0 HB3 LEU A 23 -5.651 5.191 -6.616 1.00 42.32 H new ATOM 0 HG LEU A 23 -5.616 2.688 -6.540 1.00 65.41 H new ATOM 0 HD11 LEU A 23 -6.283 1.374 -8.529 1.00 51.23 H new ATOM 0 HD12 LEU A 23 -7.670 2.167 -7.744 1.00 51.23 H new ATOM 0 HD13 LEU A 23 -6.993 2.840 -9.246 1.00 51.23 H new ATOM 0 HD21 LEU A 23 -4.026 2.376 -8.431 1.00 4.31 H new ATOM 0 HD22 LEU A 23 -4.572 3.920 -9.127 1.00 4.31 H new ATOM 0 HD23 LEU A 23 -3.738 3.898 -7.556 1.00 4.31 H new ATOM 331 N TRP A 24 -8.110 2.638 -4.874 1.00 10.21 N ATOM 332 CA TRP A 24 -7.902 1.665 -3.799 1.00 32.43 C ATOM 333 C TRP A 24 -7.031 0.513 -4.314 1.00 63.31 C ATOM 334 O TRP A 24 -7.450 -0.236 -5.200 1.00 54.40 O ATOM 335 CB TRP A 24 -9.270 1.120 -3.297 1.00 73.44 C ATOM 336 CG TRP A 24 -10.081 2.137 -2.520 1.00 60.25 C ATOM 337 CD1 TRP A 24 -11.229 2.779 -2.907 1.00 10.21 C ATOM 338 CD2 TRP A 24 -9.770 2.635 -1.216 1.00 31.14 C ATOM 339 NE1 TRP A 24 -11.644 3.634 -1.917 1.00 63.23 N ATOM 340 CE2 TRP A 24 -10.769 3.559 -0.867 1.00 21.13 C ATOM 341 CE3 TRP A 24 -8.743 2.379 -0.305 1.00 44.03 C ATOM 342 CZ2 TRP A 24 -10.765 4.236 0.348 1.00 71.21 C ATOM 343 CZ3 TRP A 24 -8.742 3.048 0.896 1.00 72.42 C ATOM 344 CH2 TRP A 24 -9.747 3.970 1.212 1.00 21.33 C ATOM 0 H TRP A 24 -8.812 2.343 -5.553 1.00 10.21 H new ATOM 0 HA TRP A 24 -7.396 2.153 -2.966 1.00 32.43 H new ATOM 0 HB2 TRP A 24 -9.853 0.781 -4.154 1.00 73.44 H new ATOM 0 HB3 TRP A 24 -9.095 0.249 -2.666 1.00 73.44 H new ATOM 0 HD1 TRP A 24 -11.732 2.633 -3.851 1.00 10.21 H new ATOM 0 HE1 TRP A 24 -12.471 4.229 -1.957 1.00 63.23 H new ATOM 0 HE3 TRP A 24 -7.964 1.669 -0.540 1.00 44.03 H new ATOM 0 HZ2 TRP A 24 -11.540 4.946 0.597 1.00 71.21 H new ATOM 0 HZ3 TRP A 24 -7.952 2.859 1.608 1.00 72.42 H new ATOM 0 HH2 TRP A 24 -9.714 4.482 2.162 1.00 21.33 H new ATOM 355 N ARG A 25 -5.807 0.405 -3.781 1.00 14.11 N ATOM 356 CA ARG A 25 -4.904 -0.731 -4.043 1.00 2.22 C ATOM 357 C ARG A 25 -4.895 -1.676 -2.829 1.00 14.52 C ATOM 358 O ARG A 25 -5.558 -1.419 -1.826 1.00 2.52 O ATOM 359 CB ARG A 25 -3.465 -0.237 -4.367 1.00 2.11 C ATOM 360 CG ARG A 25 -3.361 0.625 -5.643 1.00 13.34 C ATOM 361 CD ARG A 25 -1.904 0.901 -6.056 1.00 11.11 C ATOM 362 NE ARG A 25 -1.177 -0.352 -6.380 1.00 14.44 N ATOM 363 CZ ARG A 25 -0.712 -0.692 -7.597 1.00 21.43 C ATOM 364 NH1 ARG A 25 -0.885 0.112 -8.653 1.00 22.15 N ATOM 365 NH2 ARG A 25 -0.096 -1.857 -7.761 1.00 11.22 N ATOM 0 H ARG A 25 -5.411 1.104 -3.153 1.00 14.11 H new ATOM 0 HA ARG A 25 -5.270 -1.275 -4.914 1.00 2.22 H new ATOM 0 HB2 ARG A 25 -3.093 0.341 -3.521 1.00 2.11 H new ATOM 0 HB3 ARG A 25 -2.812 -1.103 -4.474 1.00 2.11 H new ATOM 0 HG2 ARG A 25 -3.877 0.121 -6.460 1.00 13.34 H new ATOM 0 HG3 ARG A 25 -3.874 1.573 -5.479 1.00 13.34 H new ATOM 0 HD2 ARG A 25 -1.891 1.563 -6.922 1.00 11.11 H new ATOM 0 HD3 ARG A 25 -1.389 1.422 -5.248 1.00 11.11 H new ATOM 0 HE ARG A 25 -1.016 -1.010 -5.617 1.00 14.44 H new ATOM 0 HH11 ARG A 25 -1.376 0.999 -8.543 1.00 22.15 H new ATOM 0 HH12 ARG A 25 -0.526 -0.163 -9.567 1.00 22.15 H new ATOM 0 HH21 ARG A 25 0.022 -2.487 -6.968 1.00 11.22 H new ATOM 0 HH22 ARG A 25 0.259 -2.121 -8.680 1.00 11.22 H new ATOM 379 N ARG A 26 -4.161 -2.790 -2.951 1.00 13.21 N ATOM 380 CA ARG A 26 -4.001 -3.807 -1.888 1.00 3.41 C ATOM 381 C ARG A 26 -2.536 -3.820 -1.421 1.00 0.11 C ATOM 382 O ARG A 26 -1.624 -3.833 -2.256 1.00 31.53 O ATOM 383 CB ARG A 26 -4.427 -5.225 -2.415 1.00 64.12 C ATOM 384 CG ARG A 26 -5.917 -5.609 -2.200 1.00 24.24 C ATOM 385 CD ARG A 26 -6.927 -4.563 -2.710 1.00 22.41 C ATOM 386 NE ARG A 26 -8.324 -5.026 -2.576 1.00 24.20 N ATOM 387 CZ ARG A 26 -8.999 -5.189 -1.419 1.00 12.31 C ATOM 388 NH1 ARG A 26 -8.440 -4.936 -0.241 1.00 23.55 N ATOM 389 NH2 ARG A 26 -10.252 -5.610 -1.455 1.00 13.34 N ATOM 0 H ARG A 26 -3.650 -3.019 -3.804 1.00 13.21 H new ATOM 0 HA ARG A 26 -4.645 -3.556 -1.045 1.00 3.41 H new ATOM 0 HB2 ARG A 26 -4.209 -5.275 -3.482 1.00 64.12 H new ATOM 0 HB3 ARG A 26 -3.804 -5.975 -1.927 1.00 64.12 H new ATOM 0 HG2 ARG A 26 -6.111 -6.557 -2.702 1.00 24.24 H new ATOM 0 HG3 ARG A 26 -6.087 -5.771 -1.136 1.00 24.24 H new ATOM 0 HD2 ARG A 26 -6.799 -3.635 -2.154 1.00 22.41 H new ATOM 0 HD3 ARG A 26 -6.719 -4.339 -3.756 1.00 22.41 H new ATOM 0 HE ARG A 26 -8.824 -5.242 -3.438 1.00 24.20 H new ATOM 0 HH11 ARG A 26 -7.475 -4.609 -0.194 1.00 23.55 H new ATOM 0 HH12 ARG A 26 -8.976 -5.069 0.617 1.00 23.55 H new ATOM 0 HH21 ARG A 26 -10.698 -5.808 -2.351 1.00 13.34 H new ATOM 0 HH22 ARG A 26 -10.772 -5.737 -0.587 1.00 13.34 H new ATOM 403 N ASN A 27 -2.324 -3.817 -0.091 1.00 72.14 N ATOM 404 CA ASN A 27 -0.988 -3.975 0.512 1.00 61.25 C ATOM 405 C ASN A 27 -0.539 -5.459 0.470 1.00 75.23 C ATOM 406 O ASN A 27 -1.183 -6.289 -0.185 1.00 52.20 O ATOM 407 CB ASN A 27 -0.968 -3.393 1.965 1.00 20.53 C ATOM 408 CG ASN A 27 -1.930 -4.057 2.965 1.00 22.31 C ATOM 409 OD1 ASN A 27 -2.333 -5.202 2.806 1.00 54.42 O ATOM 410 ND2 ASN A 27 -2.277 -3.344 4.028 1.00 23.23 N ATOM 0 H ASN A 27 -3.072 -3.705 0.593 1.00 72.14 H new ATOM 0 HA ASN A 27 -0.268 -3.405 -0.075 1.00 61.25 H new ATOM 0 HB2 ASN A 27 0.046 -3.476 2.356 1.00 20.53 H new ATOM 0 HB3 ASN A 27 -1.204 -2.330 1.914 1.00 20.53 H new ATOM 0 HD21 ASN A 27 -2.892 -3.748 4.734 1.00 23.23 H new ATOM 0 HD22 ASN A 27 -1.929 -2.392 4.139 1.00 23.23 H new ATOM 417 N ALA A 28 0.552 -5.781 1.187 1.00 25.42 N ATOM 418 CA ALA A 28 1.147 -7.138 1.212 1.00 44.44 C ATOM 419 C ALA A 28 0.200 -8.187 1.833 1.00 32.42 C ATOM 420 O ALA A 28 0.291 -9.379 1.528 1.00 74.31 O ATOM 421 CB ALA A 28 2.486 -7.110 1.963 1.00 11.41 C ATOM 0 H ALA A 28 1.051 -5.108 1.769 1.00 25.42 H new ATOM 0 HA ALA A 28 1.316 -7.439 0.178 1.00 44.44 H new ATOM 0 HB1 ALA A 28 2.916 -8.111 1.977 1.00 11.41 H new ATOM 0 HB2 ALA A 28 3.171 -6.427 1.460 1.00 11.41 H new ATOM 0 HB3 ALA A 28 2.322 -6.771 2.986 1.00 11.41 H new ATOM 427 N GLU A 29 -0.702 -7.712 2.701 1.00 5.12 N ATOM 428 CA GLU A 29 -1.697 -8.547 3.402 1.00 1.43 C ATOM 429 C GLU A 29 -2.986 -8.694 2.563 1.00 21.32 C ATOM 430 O GLU A 29 -3.818 -9.561 2.843 1.00 23.22 O ATOM 431 CB GLU A 29 -2.017 -7.888 4.764 1.00 51.23 C ATOM 432 CG GLU A 29 -0.766 -7.520 5.590 1.00 25.42 C ATOM 433 CD GLU A 29 -1.080 -6.717 6.859 1.00 34.23 C ATOM 434 OE1 GLU A 29 -1.616 -5.593 6.736 1.00 75.42 O ATOM 435 OE2 GLU A 29 -0.765 -7.187 7.976 1.00 20.12 O ATOM 0 H GLU A 29 -0.766 -6.723 2.942 1.00 5.12 H new ATOM 0 HA GLU A 29 -1.288 -9.546 3.555 1.00 1.43 H new ATOM 0 HB2 GLU A 29 -2.604 -6.986 4.591 1.00 51.23 H new ATOM 0 HB3 GLU A 29 -2.639 -8.567 5.348 1.00 51.23 H new ATOM 0 HG2 GLU A 29 -0.244 -8.435 5.869 1.00 25.42 H new ATOM 0 HG3 GLU A 29 -0.085 -6.943 4.964 1.00 25.42 H new ATOM 442 N GLY A 30 -3.137 -7.827 1.541 1.00 43.45 N ATOM 443 CA GLY A 30 -4.344 -7.796 0.701 1.00 15.12 C ATOM 444 C GLY A 30 -5.428 -6.885 1.265 1.00 12.41 C ATOM 445 O GLY A 30 -6.587 -6.940 0.840 1.00 72.55 O ATOM 0 H GLY A 30 -2.432 -7.137 1.280 1.00 43.45 H new ATOM 0 HA2 GLY A 30 -4.076 -7.459 -0.301 1.00 15.12 H new ATOM 0 HA3 GLY A 30 -4.739 -8.807 0.602 1.00 15.12 H new ATOM 449 N GLU A 31 -5.041 -6.053 2.238 1.00 73.02 N ATOM 450 CA GLU A 31 -5.916 -5.047 2.860 1.00 13.04 C ATOM 451 C GLU A 31 -6.007 -3.785 1.960 1.00 45.33 C ATOM 452 O GLU A 31 -5.032 -3.450 1.273 1.00 52.11 O ATOM 453 CB GLU A 31 -5.369 -4.688 4.267 1.00 54.13 C ATOM 454 CG GLU A 31 -5.281 -5.866 5.258 1.00 35.35 C ATOM 455 CD GLU A 31 -6.638 -6.540 5.539 1.00 75.13 C ATOM 456 OE1 GLU A 31 -7.582 -5.838 5.965 1.00 73.12 O ATOM 457 OE2 GLU A 31 -6.766 -7.767 5.342 1.00 24.24 O ATOM 0 H GLU A 31 -4.097 -6.058 2.623 1.00 73.02 H new ATOM 0 HA GLU A 31 -6.921 -5.455 2.968 1.00 13.04 H new ATOM 0 HB2 GLU A 31 -4.375 -4.255 4.153 1.00 54.13 H new ATOM 0 HB3 GLU A 31 -6.005 -3.916 4.700 1.00 54.13 H new ATOM 0 HG2 GLU A 31 -4.590 -6.611 4.863 1.00 35.35 H new ATOM 0 HG3 GLU A 31 -4.861 -5.508 6.198 1.00 35.35 H new ATOM 464 N PRO A 32 -7.180 -3.065 1.944 1.00 32.35 N ATOM 465 CA PRO A 32 -7.402 -1.917 1.031 1.00 50.01 C ATOM 466 C PRO A 32 -6.645 -0.645 1.481 1.00 60.42 C ATOM 467 O PRO A 32 -7.058 0.039 2.420 1.00 43.54 O ATOM 468 CB PRO A 32 -8.940 -1.733 1.076 1.00 20.03 C ATOM 469 CG PRO A 32 -9.347 -2.198 2.445 1.00 64.15 C ATOM 470 CD PRO A 32 -8.371 -3.298 2.827 1.00 64.52 C ATOM 0 HA PRO A 32 -7.022 -2.097 0.025 1.00 50.01 H new ATOM 0 HB2 PRO A 32 -9.218 -0.692 0.914 1.00 20.03 H new ATOM 0 HB3 PRO A 32 -9.431 -2.318 0.298 1.00 20.03 H new ATOM 0 HG2 PRO A 32 -9.309 -1.378 3.162 1.00 64.15 H new ATOM 0 HG3 PRO A 32 -10.371 -2.571 2.441 1.00 64.15 H new ATOM 0 HD2 PRO A 32 -8.101 -3.241 3.881 1.00 64.52 H new ATOM 0 HD3 PRO A 32 -8.801 -4.286 2.661 1.00 64.52 H new ATOM 478 N VAL A 33 -5.503 -0.370 0.841 1.00 24.14 N ATOM 479 CA VAL A 33 -4.738 0.875 1.059 1.00 75.01 C ATOM 480 C VAL A 33 -5.028 1.882 -0.068 1.00 73.13 C ATOM 481 O VAL A 33 -5.462 1.498 -1.152 1.00 61.02 O ATOM 482 CB VAL A 33 -3.191 0.600 1.157 1.00 64.45 C ATOM 483 CG1 VAL A 33 -2.884 -0.281 2.382 1.00 71.54 C ATOM 484 CG2 VAL A 33 -2.629 -0.029 -0.147 1.00 12.53 C ATOM 0 H VAL A 33 -5.079 -0.998 0.158 1.00 24.14 H new ATOM 0 HA VAL A 33 -5.060 1.298 2.011 1.00 75.01 H new ATOM 0 HB VAL A 33 -2.688 1.558 1.284 1.00 64.45 H new ATOM 0 HG11 VAL A 33 -1.811 -0.464 2.439 1.00 71.54 H new ATOM 0 HG12 VAL A 33 -3.214 0.228 3.288 1.00 71.54 H new ATOM 0 HG13 VAL A 33 -3.410 -1.231 2.288 1.00 71.54 H new ATOM 0 HG21 VAL A 33 -1.559 -0.202 -0.036 1.00 12.53 H new ATOM 0 HG22 VAL A 33 -3.132 -0.977 -0.340 1.00 12.53 H new ATOM 0 HG23 VAL A 33 -2.802 0.650 -0.982 1.00 12.53 H new ATOM 494 N CYS A 34 -4.791 3.172 0.216 1.00 63.50 N ATOM 495 CA CYS A 34 -4.870 4.251 -0.786 1.00 21.42 C ATOM 496 C CYS A 34 -3.686 4.156 -1.770 1.00 23.32 C ATOM 497 O CYS A 34 -2.722 3.426 -1.506 1.00 45.24 O ATOM 498 CB CYS A 34 -4.871 5.615 -0.068 1.00 12.15 C ATOM 499 SG CYS A 34 -3.391 5.919 0.936 1.00 71.42 S ATOM 0 H CYS A 34 -4.538 3.499 1.149 1.00 63.50 H new ATOM 0 HA CYS A 34 -5.793 4.148 -1.357 1.00 21.42 H new ATOM 0 HB2 CYS A 34 -4.962 6.406 -0.812 1.00 12.15 H new ATOM 0 HB3 CYS A 34 -5.751 5.677 0.572 1.00 12.15 H new ATOM 0 HG CYS A 34 -3.736 6.472 2.061 1.00 71.42 H new ATOM 504 N ASN A 35 -3.755 4.913 -2.882 1.00 62.20 N ATOM 505 CA ASN A 35 -2.711 4.892 -3.929 1.00 4.22 C ATOM 506 C ASN A 35 -1.375 5.445 -3.390 1.00 44.53 C ATOM 507 O ASN A 35 -0.319 4.940 -3.732 1.00 60.11 O ATOM 508 CB ASN A 35 -3.144 5.705 -5.181 1.00 75.42 C ATOM 509 CG ASN A 35 -2.157 5.548 -6.354 1.00 42.03 C ATOM 510 OD1 ASN A 35 -1.655 4.457 -6.627 1.00 12.12 O ATOM 511 ND2 ASN A 35 -1.860 6.640 -7.034 1.00 35.14 N ATOM 0 H ASN A 35 -4.526 5.550 -3.080 1.00 62.20 H new ATOM 0 HA ASN A 35 -2.573 3.851 -4.222 1.00 4.22 H new ATOM 0 HB2 ASN A 35 -4.135 5.379 -5.497 1.00 75.42 H new ATOM 0 HB3 ASN A 35 -3.225 6.759 -4.916 1.00 75.42 H new ATOM 0 HD21 ASN A 35 -1.199 6.594 -7.809 1.00 35.14 H new ATOM 0 HD22 ASN A 35 -2.292 7.530 -6.784 1.00 35.14 H new ATOM 518 N ALA A 36 -1.446 6.478 -2.526 1.00 53.14 N ATOM 519 CA ALA A 36 -0.247 7.119 -1.920 1.00 53.04 C ATOM 520 C ALA A 36 0.567 6.124 -1.056 1.00 1.40 C ATOM 521 O ALA A 36 1.789 6.253 -0.922 1.00 10.54 O ATOM 522 CB ALA A 36 -0.673 8.330 -1.081 1.00 31.12 C ATOM 0 H ALA A 36 -2.328 6.894 -2.226 1.00 53.14 H new ATOM 0 HA ALA A 36 0.402 7.449 -2.732 1.00 53.04 H new ATOM 0 HB1 ALA A 36 0.209 8.795 -0.640 1.00 31.12 H new ATOM 0 HB2 ALA A 36 -1.184 9.052 -1.718 1.00 31.12 H new ATOM 0 HB3 ALA A 36 -1.347 8.005 -0.288 1.00 31.12 H new ATOM 528 N CYS A 37 -0.149 5.165 -0.446 1.00 21.02 N ATOM 529 CA CYS A 37 0.450 4.070 0.349 1.00 75.13 C ATOM 530 C CYS A 37 0.838 2.880 -0.560 1.00 12.41 C ATOM 531 O CYS A 37 1.833 2.180 -0.311 1.00 62.41 O ATOM 532 CB CYS A 37 -0.568 3.626 1.429 1.00 4.40 C ATOM 533 SG CYS A 37 -1.083 4.949 2.572 1.00 44.22 S ATOM 0 H CYS A 37 -1.167 5.124 -0.488 1.00 21.02 H new ATOM 0 HA CYS A 37 1.362 4.425 0.830 1.00 75.13 H new ATOM 0 HB2 CYS A 37 -1.453 3.226 0.934 1.00 4.40 H new ATOM 0 HB3 CYS A 37 -0.132 2.812 2.008 1.00 4.40 H new ATOM 0 HG CYS A 37 -2.147 4.575 3.218 1.00 44.22 H new ATOM 538 N GLY A 38 0.042 2.691 -1.619 1.00 42.11 N ATOM 539 CA GLY A 38 0.191 1.565 -2.542 1.00 25.13 C ATOM 540 C GLY A 38 1.411 1.677 -3.439 1.00 11.15 C ATOM 541 O GLY A 38 2.059 0.669 -3.748 1.00 24.11 O ATOM 0 H GLY A 38 -0.726 3.318 -1.859 1.00 42.11 H new ATOM 0 HA2 GLY A 38 0.255 0.641 -1.968 1.00 25.13 H new ATOM 0 HA3 GLY A 38 -0.702 1.493 -3.163 1.00 25.13 H new ATOM 545 N LEU A 39 1.722 2.916 -3.845 1.00 51.15 N ATOM 546 CA LEU A 39 2.904 3.239 -4.657 1.00 44.41 C ATOM 547 C LEU A 39 4.176 3.079 -3.825 1.00 70.22 C ATOM 548 O LEU A 39 5.201 2.674 -4.339 1.00 31.33 O ATOM 549 CB LEU A 39 2.807 4.679 -5.233 1.00 64.14 C ATOM 550 CG LEU A 39 1.726 4.908 -6.340 1.00 71.03 C ATOM 551 CD1 LEU A 39 1.679 6.394 -6.771 1.00 65.12 C ATOM 552 CD2 LEU A 39 1.970 3.976 -7.553 1.00 74.10 C ATOM 0 H LEU A 39 1.154 3.731 -3.616 1.00 51.15 H new ATOM 0 HA LEU A 39 2.944 2.544 -5.495 1.00 44.41 H new ATOM 0 HB2 LEU A 39 2.605 5.364 -4.410 1.00 64.14 H new ATOM 0 HB3 LEU A 39 3.780 4.951 -5.643 1.00 64.14 H new ATOM 0 HG LEU A 39 0.753 4.656 -5.919 1.00 71.03 H new ATOM 0 HD11 LEU A 39 0.919 6.526 -7.541 1.00 65.12 H new ATOM 0 HD12 LEU A 39 1.434 7.015 -5.910 1.00 65.12 H new ATOM 0 HD13 LEU A 39 2.651 6.689 -7.166 1.00 65.12 H new ATOM 0 HD21 LEU A 39 1.205 4.155 -8.309 1.00 74.10 H new ATOM 0 HD22 LEU A 39 2.953 4.180 -7.977 1.00 74.10 H new ATOM 0 HD23 LEU A 39 1.923 2.937 -7.228 1.00 74.10 H new ATOM 564 N TYR A 40 4.081 3.383 -2.522 1.00 0.22 N ATOM 565 CA TYR A 40 5.210 3.266 -1.585 1.00 4.14 C ATOM 566 C TYR A 40 5.647 1.788 -1.471 1.00 4.32 C ATOM 567 O TYR A 40 6.842 1.482 -1.518 1.00 64.34 O ATOM 568 CB TYR A 40 4.806 3.848 -0.197 1.00 14.23 C ATOM 569 CG TYR A 40 5.969 4.026 0.795 1.00 13.44 C ATOM 570 CD1 TYR A 40 6.461 2.952 1.546 1.00 11.34 C ATOM 571 CD2 TYR A 40 6.569 5.278 1.001 1.00 52.41 C ATOM 572 CE1 TYR A 40 7.496 3.120 2.446 1.00 75.33 C ATOM 573 CE2 TYR A 40 7.608 5.441 1.902 1.00 61.32 C ATOM 574 CZ TYR A 40 8.063 4.364 2.619 1.00 4.11 C ATOM 575 OH TYR A 40 9.096 4.530 3.518 1.00 22.51 O ATOM 0 H TYR A 40 3.220 3.717 -2.088 1.00 0.22 H new ATOM 0 HA TYR A 40 6.058 3.840 -1.959 1.00 4.14 H new ATOM 0 HB2 TYR A 40 4.327 4.815 -0.350 1.00 14.23 H new ATOM 0 HB3 TYR A 40 4.061 3.192 0.253 1.00 14.23 H new ATOM 0 HD1 TYR A 40 6.023 1.973 1.420 1.00 11.34 H new ATOM 0 HD2 TYR A 40 6.213 6.133 0.445 1.00 52.41 H new ATOM 0 HE1 TYR A 40 7.860 2.277 3.014 1.00 75.33 H new ATOM 0 HE2 TYR A 40 8.058 6.413 2.040 1.00 61.32 H new ATOM 0 HH TYR A 40 9.382 5.467 3.518 1.00 22.51 H new ATOM 585 N MET A 41 4.665 0.879 -1.344 1.00 3.34 N ATOM 586 CA MET A 41 4.926 -0.575 -1.289 1.00 52.23 C ATOM 587 C MET A 41 5.378 -1.115 -2.670 1.00 42.35 C ATOM 588 O MET A 41 6.150 -2.075 -2.741 1.00 73.24 O ATOM 589 CB MET A 41 3.676 -1.336 -0.782 1.00 15.33 C ATOM 590 CG MET A 41 3.852 -2.862 -0.665 1.00 25.12 C ATOM 591 SD MET A 41 2.510 -3.646 0.246 1.00 3.03 S ATOM 592 CE MET A 41 2.759 -2.952 1.880 1.00 33.11 C ATOM 0 H MET A 41 3.677 1.125 -1.277 1.00 3.34 H new ATOM 0 HA MET A 41 5.739 -0.744 -0.583 1.00 52.23 H new ATOM 0 HB2 MET A 41 3.399 -0.940 0.195 1.00 15.33 H new ATOM 0 HB3 MET A 41 2.845 -1.131 -1.457 1.00 15.33 H new ATOM 0 HG2 MET A 41 3.910 -3.295 -1.664 1.00 25.12 H new ATOM 0 HG3 MET A 41 4.798 -3.078 -0.169 1.00 25.12 H new ATOM 0 HE1 MET A 41 2.309 -3.607 2.626 1.00 33.11 H new ATOM 0 HE2 MET A 41 3.827 -2.858 2.076 1.00 33.11 H new ATOM 0 HE3 MET A 41 2.292 -1.968 1.932 1.00 33.11 H new ATOM 602 N LYS A 42 4.899 -0.487 -3.756 1.00 3.51 N ATOM 603 CA LYS A 42 5.309 -0.833 -5.133 1.00 64.31 C ATOM 604 C LYS A 42 6.810 -0.513 -5.320 1.00 54.33 C ATOM 605 O LYS A 42 7.568 -1.319 -5.873 1.00 41.43 O ATOM 606 CB LYS A 42 4.412 -0.048 -6.153 1.00 72.13 C ATOM 607 CG LYS A 42 4.550 -0.429 -7.657 1.00 51.34 C ATOM 608 CD LYS A 42 5.786 0.195 -8.355 1.00 2.14 C ATOM 609 CE LYS A 42 5.881 -0.181 -9.839 1.00 0.43 C ATOM 610 NZ LYS A 42 4.721 0.326 -10.621 1.00 1.32 N ATOM 0 H LYS A 42 4.219 0.272 -3.708 1.00 3.51 H new ATOM 0 HA LYS A 42 5.171 -1.899 -5.315 1.00 64.31 H new ATOM 0 HB2 LYS A 42 3.370 -0.185 -5.863 1.00 72.13 H new ATOM 0 HB3 LYS A 42 4.634 1.014 -6.051 1.00 72.13 H new ATOM 0 HG2 LYS A 42 4.607 -1.514 -7.743 1.00 51.34 H new ATOM 0 HG3 LYS A 42 3.650 -0.114 -8.185 1.00 51.34 H new ATOM 0 HD2 LYS A 42 5.741 1.280 -8.262 1.00 2.14 H new ATOM 0 HD3 LYS A 42 6.691 -0.132 -7.843 1.00 2.14 H new ATOM 0 HE2 LYS A 42 6.803 0.223 -10.256 1.00 0.43 H new ATOM 0 HE3 LYS A 42 5.936 -1.265 -9.935 1.00 0.43 H new ATOM 0 HZ1 LYS A 42 4.891 0.169 -11.635 1.00 1.32 H new ATOM 0 HZ2 LYS A 42 3.860 -0.180 -10.331 1.00 1.32 H new ATOM 0 HZ3 LYS A 42 4.601 1.344 -10.444 1.00 1.32 H new ATOM 624 N LEU A 43 7.214 0.670 -4.846 1.00 3.22 N ATOM 625 CA LEU A 43 8.569 1.207 -5.034 1.00 20.14 C ATOM 626 C LEU A 43 9.581 0.555 -4.071 1.00 45.13 C ATOM 627 O LEU A 43 10.751 0.376 -4.430 1.00 3.12 O ATOM 628 CB LEU A 43 8.546 2.753 -4.837 1.00 54.33 C ATOM 629 CG LEU A 43 7.737 3.570 -5.901 1.00 11.14 C ATOM 630 CD1 LEU A 43 7.656 5.065 -5.518 1.00 44.33 C ATOM 631 CD2 LEU A 43 8.317 3.386 -7.326 1.00 44.40 C ATOM 0 H LEU A 43 6.603 1.290 -4.314 1.00 3.22 H new ATOM 0 HA LEU A 43 8.892 0.972 -6.048 1.00 20.14 H new ATOM 0 HB2 LEU A 43 8.132 2.967 -3.852 1.00 54.33 H new ATOM 0 HB3 LEU A 43 9.574 3.114 -4.836 1.00 54.33 H new ATOM 0 HG LEU A 43 6.722 3.174 -5.910 1.00 11.14 H new ATOM 0 HD11 LEU A 43 7.088 5.605 -6.276 1.00 44.33 H new ATOM 0 HD12 LEU A 43 7.160 5.167 -4.553 1.00 44.33 H new ATOM 0 HD13 LEU A 43 8.662 5.479 -5.455 1.00 44.33 H new ATOM 0 HD21 LEU A 43 7.729 3.968 -8.036 1.00 44.40 H new ATOM 0 HD22 LEU A 43 9.352 3.728 -7.345 1.00 44.40 H new ATOM 0 HD23 LEU A 43 8.279 2.332 -7.601 1.00 44.40 H new ATOM 643 N HIS A 44 9.131 0.208 -2.844 1.00 51.41 N ATOM 644 CA HIS A 44 10.042 -0.199 -1.743 1.00 34.34 C ATOM 645 C HIS A 44 9.753 -1.628 -1.255 1.00 53.43 C ATOM 646 O HIS A 44 10.679 -2.435 -1.100 1.00 45.51 O ATOM 647 CB HIS A 44 9.930 0.815 -0.571 1.00 1.51 C ATOM 648 CG HIS A 44 10.081 2.257 -1.011 1.00 61.44 C ATOM 649 ND1 HIS A 44 11.130 2.704 -1.789 1.00 31.40 N ATOM 650 CD2 HIS A 44 9.276 3.335 -0.842 1.00 53.15 C ATOM 651 CE1 HIS A 44 10.962 3.982 -2.068 1.00 32.42 C ATOM 652 NE2 HIS A 44 9.844 4.389 -1.507 1.00 51.43 N ATOM 0 H HIS A 44 8.144 0.201 -2.589 1.00 51.41 H new ATOM 0 HA HIS A 44 11.061 -0.196 -2.129 1.00 34.34 H new ATOM 0 HB2 HIS A 44 8.963 0.690 -0.083 1.00 1.51 H new ATOM 0 HB3 HIS A 44 10.694 0.587 0.172 1.00 1.51 H new ATOM 0 HD2 HIS A 44 8.352 3.358 -0.283 1.00 53.15 H new ATOM 0 HE1 HIS A 44 11.630 4.592 -2.658 1.00 32.42 H new ATOM 0 HE2 HIS A 44 9.463 5.334 -1.559 1.00 51.43 H new ATOM 661 N GLY A 45 8.470 -1.934 -0.992 1.00 11.35 N ATOM 662 CA GLY A 45 8.062 -3.280 -0.547 1.00 53.14 C ATOM 663 C GLY A 45 7.534 -3.314 0.883 1.00 62.31 C ATOM 664 O GLY A 45 7.324 -4.395 1.439 1.00 43.25 O ATOM 0 H GLY A 45 7.700 -1.271 -1.079 1.00 11.35 H new ATOM 0 HA2 GLY A 45 7.292 -3.658 -1.219 1.00 53.14 H new ATOM 0 HA3 GLY A 45 8.915 -3.954 -0.627 1.00 53.14 H new ATOM 668 N VAL A 46 7.322 -2.132 1.484 1.00 30.02 N ATOM 669 CA VAL A 46 6.848 -1.993 2.887 1.00 52.41 C ATOM 670 C VAL A 46 5.661 -1.007 2.970 1.00 33.25 C ATOM 671 O VAL A 46 5.493 -0.168 2.069 1.00 60.31 O ATOM 672 CB VAL A 46 8.003 -1.507 3.851 1.00 72.42 C ATOM 673 CG1 VAL A 46 9.080 -2.596 4.047 1.00 72.01 C ATOM 674 CG2 VAL A 46 8.632 -0.189 3.352 1.00 52.11 C ATOM 0 H VAL A 46 7.472 -1.238 1.016 1.00 30.02 H new ATOM 0 HA VAL A 46 6.522 -2.981 3.212 1.00 52.41 H new ATOM 0 HB VAL A 46 7.551 -1.315 4.824 1.00 72.42 H new ATOM 0 HG11 VAL A 46 9.856 -2.224 4.716 1.00 72.01 H new ATOM 0 HG12 VAL A 46 8.623 -3.486 4.481 1.00 72.01 H new ATOM 0 HG13 VAL A 46 9.522 -2.848 3.083 1.00 72.01 H new ATOM 0 HG21 VAL A 46 9.423 0.119 4.036 1.00 52.11 H new ATOM 0 HG22 VAL A 46 9.051 -0.340 2.357 1.00 52.11 H new ATOM 0 HG23 VAL A 46 7.867 0.586 3.310 1.00 52.11 H new ATOM 684 N PRO A 47 4.789 -1.111 4.038 1.00 31.23 N ATOM 685 CA PRO A 47 3.749 -0.094 4.322 1.00 10.13 C ATOM 686 C PRO A 47 4.381 1.267 4.654 1.00 14.35 C ATOM 687 O PRO A 47 5.450 1.313 5.270 1.00 60.41 O ATOM 688 CB PRO A 47 2.981 -0.677 5.549 1.00 43.30 C ATOM 689 CG PRO A 47 3.309 -2.140 5.551 1.00 13.31 C ATOM 690 CD PRO A 47 4.723 -2.231 5.027 1.00 55.03 C ATOM 0 HA PRO A 47 3.096 0.089 3.469 1.00 10.13 H new ATOM 0 HB2 PRO A 47 3.298 -0.200 6.476 1.00 43.30 H new ATOM 0 HB3 PRO A 47 1.907 -0.513 5.457 1.00 43.30 H new ATOM 0 HG2 PRO A 47 3.233 -2.559 6.554 1.00 13.31 H new ATOM 0 HG3 PRO A 47 2.619 -2.699 4.919 1.00 13.31 H new ATOM 0 HD2 PRO A 47 5.457 -2.110 5.824 1.00 55.03 H new ATOM 0 HD3 PRO A 47 4.918 -3.195 4.558 1.00 55.03 H new ATOM 698 N ARG A 48 3.711 2.353 4.249 1.00 65.35 N ATOM 699 CA ARG A 48 4.203 3.725 4.431 1.00 44.41 C ATOM 700 C ARG A 48 4.225 4.118 5.935 1.00 22.20 C ATOM 701 O ARG A 48 3.156 4.287 6.537 1.00 1.43 O ATOM 702 CB ARG A 48 3.307 4.697 3.617 1.00 71.13 C ATOM 703 CG ARG A 48 3.863 6.124 3.523 1.00 72.52 C ATOM 704 CD ARG A 48 2.987 7.068 2.690 1.00 52.42 C ATOM 705 NE ARG A 48 3.602 8.410 2.605 1.00 62.04 N ATOM 706 CZ ARG A 48 3.494 9.262 1.566 1.00 72.51 C ATOM 707 NH1 ARG A 48 2.796 8.922 0.479 1.00 22.42 N ATOM 708 NH2 ARG A 48 4.100 10.445 1.625 1.00 52.02 N ATOM 0 H ARG A 48 2.805 2.304 3.782 1.00 65.35 H new ATOM 0 HA ARG A 48 5.228 3.788 4.067 1.00 44.41 H new ATOM 0 HB2 ARG A 48 3.179 4.300 2.610 1.00 71.13 H new ATOM 0 HB3 ARG A 48 2.318 4.732 4.074 1.00 71.13 H new ATOM 0 HG2 ARG A 48 3.968 6.531 4.528 1.00 72.52 H new ATOM 0 HG3 ARG A 48 4.861 6.088 3.087 1.00 72.52 H new ATOM 0 HD2 ARG A 48 2.853 6.659 1.688 1.00 52.42 H new ATOM 0 HD3 ARG A 48 1.996 7.144 3.138 1.00 52.42 H new ATOM 0 HE ARG A 48 4.157 8.718 3.403 1.00 62.04 H new ATOM 0 HH11 ARG A 48 2.339 8.011 0.430 1.00 22.42 H new ATOM 0 HH12 ARG A 48 2.720 9.573 -0.302 1.00 22.42 H new ATOM 0 HH21 ARG A 48 4.641 10.700 2.451 1.00 52.02 H new ATOM 0 HH22 ARG A 48 4.024 11.096 0.844 1.00 52.02 H new ATOM 722 N PRO A 49 5.439 4.242 6.574 1.00 25.44 N ATOM 723 CA PRO A 49 5.551 4.575 8.005 1.00 32.43 C ATOM 724 C PRO A 49 5.220 6.062 8.267 1.00 22.30 C ATOM 725 O PRO A 49 5.932 6.969 7.804 1.00 1.31 O ATOM 726 CB PRO A 49 7.025 4.229 8.340 1.00 73.44 C ATOM 727 CG PRO A 49 7.769 4.395 7.051 1.00 51.05 C ATOM 728 CD PRO A 49 6.786 4.057 5.950 1.00 64.23 C ATOM 0 HA PRO A 49 4.846 4.027 8.630 1.00 32.43 H new ATOM 0 HB2 PRO A 49 7.420 4.891 9.111 1.00 73.44 H new ATOM 0 HB3 PRO A 49 7.114 3.211 8.718 1.00 73.44 H new ATOM 0 HG2 PRO A 49 8.139 5.415 6.943 1.00 51.05 H new ATOM 0 HG3 PRO A 49 8.636 3.736 7.014 1.00 51.05 H new ATOM 0 HD2 PRO A 49 6.916 4.711 5.088 1.00 64.23 H new ATOM 0 HD3 PRO A 49 6.922 3.035 5.598 1.00 64.23 H new ATOM 736 N LEU A 50 4.109 6.295 8.975 1.00 32.24 N ATOM 737 CA LEU A 50 3.669 7.645 9.364 1.00 13.10 C ATOM 738 C LEU A 50 4.248 8.002 10.740 1.00 52.53 C ATOM 739 O LEU A 50 5.028 8.949 10.872 1.00 1.11 O ATOM 740 CB LEU A 50 2.121 7.728 9.411 1.00 3.43 C ATOM 741 CG LEU A 50 1.358 7.300 8.119 1.00 2.21 C ATOM 742 CD1 LEU A 50 -0.158 7.510 8.300 1.00 22.12 C ATOM 743 CD2 LEU A 50 1.883 8.026 6.854 1.00 34.43 C ATOM 0 H LEU A 50 3.487 5.553 9.296 1.00 32.24 H new ATOM 0 HA LEU A 50 4.031 8.354 8.619 1.00 13.10 H new ATOM 0 HB2 LEU A 50 1.771 7.106 10.235 1.00 3.43 H new ATOM 0 HB3 LEU A 50 1.842 8.755 9.647 1.00 3.43 H new ATOM 0 HG LEU A 50 1.547 6.238 7.963 1.00 2.21 H new ATOM 0 HD11 LEU A 50 -0.678 7.207 7.391 1.00 22.12 H new ATOM 0 HD12 LEU A 50 -0.511 6.909 9.138 1.00 22.12 H new ATOM 0 HD13 LEU A 50 -0.358 8.563 8.499 1.00 22.12 H new ATOM 0 HD21 LEU A 50 1.319 7.693 5.983 1.00 34.43 H new ATOM 0 HD22 LEU A 50 1.761 9.102 6.975 1.00 34.43 H new ATOM 0 HD23 LEU A 50 2.939 7.794 6.713 1.00 34.43 H new